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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3298 |
0.1730 |
0.0000 |
|
0.1958 |
0.2654 |
0.1730 |
| C2 |
-0.9167 |
1.0275 |
0.0000 |
|
-0.5441 |
-0.7377 |
1.0275 |
| H3 |
1.2463 |
0.7570 |
0.0000 |
|
0.7397 |
1.0030 |
0.7570 |
| F4 |
0.3298 |
-0.6468 |
1.1266 |
|
1.1025 |
-0.4033 |
-0.6468 |
| F5 |
0.3298 |
-0.6468 |
-1.1266 |
|
-0.7109 |
0.9342 |
-0.6468 |
| H6 |
-1.7892 |
0.3746 |
0.0000 |
|
-1.0620 |
-1.4399 |
0.3746 |
| H7 |
-0.9363 |
1.6539 |
0.8905 |
|
0.1609 |
-1.2821 |
1.6539 |
| H8 |
-0.9363 |
1.6539 |
-0.8905 |
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-1.2724 |
-0.2250 |
1.6539 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5113 |
1.0867 |
1.3934 |
1.3934 |
2.1286 |
2.1423 |
2.1423 |
| C2 |
1.5113 |
| 2.1798 |
2.3720 |
2.3720 |
1.0898 |
1.0889 |
1.0889 |
| H3 |
1.0867 |
2.1798 |
| 2.0199 |
2.0199 |
3.0595 |
2.5221 |
2.5221 |
| F4 |
1.3934 |
2.3720 |
2.0199 |
| 2.2533 |
2.6082 |
2.6367 |
3.3114 |
| F5 |
1.3934 |
2.3720 |
2.0199 |
2.2533 |
| 2.6082 |
3.3114 |
2.6367 |
| H6 |
2.1286 |
1.0898 |
3.0595 |
2.6082 |
2.6082 |
| 1.7769 |
1.7769 |
| H7 |
2.1423 |
1.0889 |
2.5221 |
2.6367 |
3.3114 |
1.7769 |
| 1.7810 |
| H8 |
2.1423 |
1.0889 |
2.5221 |
3.3114 |
2.6367 |
1.7769 |
1.7810 |
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Maximum atom distance is 3.3114Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.432 |
|
C2 |
C1 |
F5 |
109.432 |
|
F4 |
C1 |
F5 |
107.916 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.757 |
|
C1 |
C2 |
H7 |
109.885 |
|
C1 |
C2 |
H8 |
109.885 |
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C2 |
C1 |
H3 |
113.062 |
|
H3 |
C1 |
F4 |
108.432 |
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H3 |
C1 |
F5 |
108.432 |
|
H6 |
C2 |
H7 |
109.282 |
|
H6 |
C2 |
H8 |
109.282 |
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H7 |
C2 |
H8 |
109.729 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.